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physics.chem-ph2022★ 1 cited
Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition
Tommaso Nottoli, Sophia Burger, Stella Stopkowicz +2
We present an implementation of coupled-perturbed complete active space self-consistent field (CP-CASSCF) theory for the computation of nuclear magnetic resonance chemical shifts u…
physics.chem-ph2022★ 17 cited
Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals
Jürgen Gauss, Simon Blaschke, Sophia Burger +3
A rigorous analysis is carried out concerning the use of Cholesky decomposition (CD) of two-electron integrals in the case of quantum-chemical calculations with finite or perturbat…